3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one

C12H20O3S — CID 103455460

IUPAC3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H20O3S/c1-9(2)7-12(13)10-5-4-6-11(8-10)16(3,14)15/h7,10-11H,4-6,8H2,1-3H3
InChIKeyILBQEUIQLPLONS-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.13
Rot. Bonds3

About 3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one

3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one (PubChem CID 103455460) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one
PubChem CID103455460
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H20O3S/c1-9(2)7-12(13)10-5-4-6-11(8-10)16(3,14)15/h7,10-11H,4-6,8H2,1-3H3
InChIKeyILBQEUIQLPLONS-UHFFFAOYSA-N
XLogP2.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[(1S,3R)-3-methylcyclohexyl]but-2-en-1-one
CID 89432660
1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one
CID 67326135
1-[(1S,3R)-3-aminocyclohexyl]-3-methylbut-2-en-1-one
CID 59174733
1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one
CID 79190045
2-amino-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116548386
trans-(1S,3S)-3-methylsulfonylcyclohexan-1-ol
CID 96581730
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 115345834
2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 103452895
2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethanone
CID 115786048
2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116558440
(3-methylsulfonylcyclohexyl)-pyrrolidin-3-ylmethanone
CID 116568267

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one (CID 103455460) is 3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one is CC(C)=CC(=O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one?
The InChIKey is ILBQEUIQLPLONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-9(2)7-12(13)10-5-4-6-11(8-10)16(3,14)15/h7,10-11H,4-6,8H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one?
3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one has a molecular weight of 244.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one is sourced from PubChem (CID 103455460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).